1-Cyanovinyl acetate
TL;DR: 1-Cyanovinyl acetate (CAS 3061-65-2) is a chemical compound with molecular formula C5H5NO2 and molecular weight 111.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyanoethenyl acetate
Also Known As: 1-Cyanovinyl acetate, 1-Acetoxy-1-cyanoethylene, 2-Acetoxyacrylonitrile, 1-cyanoethenyl acetate, 2-Propenenitrile, 2-(acetyloxy)-
| Molecular Formula | C5H5NO2 |
|---|---|
| Molecular Weight | 111.03 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 111.03203 |
| Heavy Atoms | 8 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 3061-65-2 |
|---|---|
| SMILES | CC(=O)OC(=C)C#N |
| InChIKey | LFSHREXVLSTLFB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Cyanovinyl acetate (CAS 3061-65-2), with molecular formula C5H5NO2 and molecular weight 111.03 g/mol. IUPAC: 1-cyanoethenyl acetate.
Chemical Property Profile of 1-Cyanovinyl acetate
Property Insights of 1-Cyanovinyl acetate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyanovinyl acetate. With a topological polar surface area (TPSA) of 50.1 Ų, 1-Cyanovinyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Cyanovinyl acetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Cyanovinyl acetate?
The CAS number of 1-Cyanovinyl acetate is 3061-65-2.
What is the molecular formula of 1-Cyanovinyl acetate?
The molecular formula of 1-Cyanovinyl acetate is C5H5NO2.
What is the molecular weight of 1-Cyanovinyl acetate?
The molecular weight of 1-Cyanovinyl acetate is 111.03 g/mol.
Where can I buy 1-Cyanovinyl acetate?
You can request a quote for 1-Cyanovinyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyanovinyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyanovinyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.